TMMC data is taken from Refs.[5,6]. Data for MD simulations was produced using N=4000 particles. All systems were equilibrated for 1000 reduced time units. Productions runs of time t>100,000 reduced time units were used. Self-diffusivities were calculated from the Einstein relation D_x=dx(t)^2, t->infinity, were dx(t)^2 is the mean square displacement in direction x. For the bulk self-diffusivity, all three directions where averaged together. For the slit-pore self-diffusivity, only the periodic x and y directions (see schematic below) were averaged together. Mean-squared displacements were measured over times windows exceeding 5000 reduced units, using standard block averaging [1]. No less than 5 independent (different random seeds) were conducted at each state point. This data was averaged to give the mean properties. Errors were estimated by standard methods to yield the 95% confidence intervals. That is, the error was take as T(n)*STD/sqrt(n), where n is the number of independent samples, T is the inverse student's t PDF at 95% level for n samples, and STD is the sample standard deviation of the independent samples.

Bulk properties:

sigma

particle diameter

m

particle mass

beta

inverse temperature

dens

density (reduced by sigma^3)

mu

reduced chemical potential

sx

reduced excess entropy (relative to ideal gas at same temperature and density)

P_MC

reduced pressure from TMMC simulations

P_MD

reduced pressure from MD simulations

D

reduced self-diffusion from MD simulations

+/-

95% confidence intervals for data in preceding column

Data:

dens

mu

sx

P_MC

P_MD

+/-

D

+/-

0.025

-3.581518

-0.051239

0.026352

0.026346

0.000000

8.338323

0.013053

0.050

-2.775580

-0.106267

0.055593

0.055582

0.000000

4.064806

0.006030

0.075

-2.251420

-0.163217

0.088023

0.088005

0.000002

2.640503

0.002924

0.100

-1.838804

-0.222135

0.123969

0.123942

0.000001

1.934599

0.003292

0.125

-1.483998

-0.283146

0.163795

0.163756

0.000002

1.513458

0.003706

0.150

-1.163011

-0.346350

0.207877

0.207845

0.000003

1.232659

0.002354

0.175

-0.862397

-0.411857

0.256694

0.256646

0.000004

1.033016

0.002243

0.200

-0.574198

-0.479805

0.310713

0.310649

0.000006

0.885175

0.001139

0.225

-0.292855

-0.550336

0.370487

0.370398

0.000006

0.770423

0.000901

0.250

-0.014585

-0.623575

0.436574

0.436478

0.000007

0.679425

0.000883

0.275

0.263858

-0.699679

0.509668

0.509553

0.000010

0.603851

0.001265

0.300

0.544764

-0.778802

0.590437

0.590354

0.000007

0.541249

0.000667

0.325

0.830785

-0.861131

0.679829

0.679687

0.000013

0.487871

0.000904

0.350

1.123470

-0.946850

0.778627

0.778477

0.000013

0.441960

0.000725

0.375

1.424630

-1.036160

0.887818

0.887679

0.000020

0.401539

0.000660

0.400

1.736449

-1.129286

1.008671

1.008452

0.000024

0.365541

0.000291

0.425

2.060345

-1.226464

1.142305

1.142062

0.000021

0.333621

0.000941

0.450

2.398216

-1.327947

1.290155

1.289858

0.000031

0.304674

0.000569

0.475

2.751827

-1.434012

1.453735

1.453388

0.000022

0.278082

0.000337

0.500

3.122964

-1.544949

1.634702

1.634467

0.000025

0.253873

0.000257

0.525

3.514262

-1.661079

1.835287

1.834980

0.000039

0.231995

0.000359

0.550

3.927635

-1.782768

2.057522

2.057119

0.000046

0.211271

0.000357

0.575

4.364901

-1.910388

2.303534

2.303448

0.000018

0.192091

0.000523

0.600

4.829816

-2.044331

2.576735

2.576640

0.000031

0.174733

0.000458

0.625

5.324387

-2.185097

2.879714

2.879972

0.000043

0.157914

0.000271

0.650

5.853256

-2.333129

3.216951

3.216875

0.000067

0.142569

0.000238

0.675

6.415393

-2.488999

3.589434

3.591527

0.000046

0.128386

0.000154

0.700

7.021445

-2.653314

4.006137

4.008462

0.000054

0.114739

0.000185

0.725

7.676348

-2.826629

4.472914

4.472877

0.000055

0.102400

0.000191

0.750

8.387102

-3.010079

4.997208

4.990787

0.000025

0.090396

0.000136

0.775

9.139130

-3.204061

5.570849

5.569115

0.000090

0.079376

0.000099

0.800

9.951519

-3.409416

6.210771

6.215551

0.000097

0.068904

0.000098

0.825

10.849336

-3.627195

6.940487

6.939064

0.000099

0.059316

0.000062

0.850

11.822939

-3.859202

7.755800

7.750263

0.000096

0.050306

0.000035

0.875

12.868237

-4.105596

8.657578

8.661019

0.000063

0.041938

0.000062

0.900

14.019667

-4.367802

9.679868

9.685615

0.000120

0.034327

0.000087

Slit Pore Properties

Figure 1: Schematic of slit-pore geometry. Wall separation is given by H, and center accessible separation given by h=H-sigma, where sigma is the particle diameter.

Data:

H

Wall separation

sx_1

Excess entropy relative to an ideal gas with a density profile equivalent to the actual fluid

sx_2

Excess entropy relative to an ideal gas with a uniform density profile